(2S)-N-[2-[[(2R)-2-[[(2S)-2-Amino-3-(4-Hydroxyphenyl)Propanoyl]Amino]Propanoyl]Amino]Acetyl]-2-[[(3S)-1-Chloro-5-Methyl-2-Oxohexan-3-Yl]Amino]-3-Phenylpropanamide
[CAS# 76960-26-4]

Identification

• Name: (2S)-N-[2-[[(2R)-2-[[(2S)-2-Amino-3-(4-Hydroxyphenyl)Propanoyl]Amino]Propanoyl]Amino]Acetyl]-2-[[(3S)-1-Chloro-5-Methyl-2-Oxohexan-3-Yl]Amino]-3-Phenylpropanamide
• Synonyms: (2S)-N-[2-[[(2R)-2-[[(2S)-2-Amino-3-(4-Hydroxyphenyl)Propanoyl]Amino]Propanoyl]Amino]Acetyl]-2-[[(1S)-1-(2-Chloroacetyl)-3-Methyl-Butyl]Amino]-3-Phenyl-Propionamide; (2S)-N-[2-[[(2R)-2-[[(2S)-2-Amino-3-(4-Hydroxyphenyl)Propanoyl]Amino]Propanoyl]Amino]Acetyl]-2-[[(1S)-1-(2-Chloroacetyl)-3-Methyl-Butyl]Amino]-3-Phenyl-Propanamide; (2S)-N-[2-[[(2R)-2-[[(2S)-2-Amino-3-(4-Hydroxyphenyl)-1-Oxopropyl]Amino]-1-Oxopropyl]Amino]-1-Oxoethyl]-2-[[(1S)-1-(2-Chloro-1-Oxoethyl)-3-Methylbutyl]Amino]-3-Phenylpropanamide
• Molecular Formula: C₃₀H₄₀ClN₅O₆
• Molecular Weight: 602.13
• CAS Registry Number: 76960-26-4
• SMILES: [C@@H](N[C@H](C(=O)CCl)CC(C)C)(C(=O)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)C)CC2=CC=CC=C2
• InChI: 1S/C30H40ClN5O6/c1-18(2)13-24(26(38)16-31)35-25(15-20-7-5-4-6-8-20)30(42)36-27(39)17-33-28(40)19(3)34-29(41)23(32)14-21-9-11-22(37)12-10-21/h4-12,18-19,23-25,35,37H,13-17,32H2,1-3H3,(H,33,40)(H,34,41)(H,36,39,42)/t19-,23+,24+,25+/m1/s1
• InChIKey: ZJGWDSKCKJTERP-RYCFVGSHSA-N

Properties

• Density: 1.246g/cm³ (Cal.)
• Boiling point: 881.4°C at 760 mmHg (Cal.)
• Flash point: 486.853°C (Cal.)